Structure of PDB 3azr Chain B Binding Site BS01

Receptor Information
>3azr Chain B (length=308) Species: 243274 (Thermotoga maritima MSB8) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DPFERNKILGRGINIGNALEAPNEGDWGVVIKDEFFDIIKEAGFSHVRIP
IRWSTHAYAFPPYKIMDRFFKRVDEVINGALKRGLAVVINIHHYEELMND
PEEHKERFLALWKQIADRYKDYPETLFFEILNEPHGNLTPEKWNELLEEA
LKVIRSIDKKHTIIIGTAEWGGISALEKLSVPKWEKNSIVTIHYYNPFEF
THQGAEWVEGSEKWLGRKWGSPDDQKHLIEEFNFIEEWSKKNKRPIYIGA
FGAYRKADLESRIKWTSFVVREMEKRRWSWAYWEFCSGFGVYDTLRKTWN
KDLLEALI
Ligand information
Ligand IDGLC
InChIInChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6+/m1/s1
InChIKeyWQZGKKKJIJFFOK-DVKNGEFBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)O)O)O)O)O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
CACTVS 3.341OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
CACTVS 3.341OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
ACDLabs 10.04OC1C(O)C(OC(O)C1O)CO
FormulaC6 H12 O6
Namealpha-D-glucopyranose;
alpha-D-glucose;
D-glucose;
glucose
ChEMBLCHEMBL423707
DrugBank
ZINCZINC000003861213
PDB chain3azr Chain D Residue 1 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3azr Diverse substrate recognition mechanism revealed by Thermotoga maritima Cel5A structures in complex with cellotetraose, cellobiose and mannotriose
Resolution1.71 Å
Binding residue
(original residue number in PDB)		H95 H96 N135 E136 Y198 H205 W210 W286
Binding residue
(residue number reindexed from 1)		H92 H93 N132 E133 Y195 H202 W207 W283
Annotation score4
Enzymatic activity
Enzyme Commision number 3.2.1.4: cellulase.
Gene Ontology
Molecular Function
GO:0004553 hydrolase activity, hydrolyzing O-glycosyl compounds
GO:0008422 beta-glucosidase activity
GO:0016798 hydrolase activity, acting on glycosyl bonds
Biological Process
GO:0000272 polysaccharide catabolic process
GO:0005975 carbohydrate metabolic process
GO:0009251 glucan catabolic process
Cellular Component
GO:0005576 extracellular region
GO:0009986 cell surface

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3azr, PDBe:3azr, PDBj:3azr
PDBsum3azr
PubMed21839861
UniProtQ9X273

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